3-[3-(2-methoxyethyl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 660802
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: c1(n(nc(n1)CCOC)C1CS(=O)(=O)CC1)CN1C(=O)CCCCC1
• Canonical SMILES: COCCc1nc(n(n1)C1CCS(=O)(=O)C1)CN1CCCCCC1=O
• InChI: InChI=1S/C16H26N4O4S/c1-24-9-6-14-17-15(11-19-8-4-2-3-5-16(19)21)20(18-14)13-7-10-25(22,23)12-13/h13H,2-12H2,1H3
• InChIKey: JQMPOCMWJMADTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyethyl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(2-methoxyethyl)-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.57466596
• LogD (pH = 7.4): -0.5746417
• Log P: -0.5746414
• Molar Refractivity: 104.7019 cm^3
• Polarizability: 36.684036 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.81
• LOG S: -2.52
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 6